Molecule card · MolClass #28777

24789914

24789914: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 24789914Antifungal Pump Inhibitors · compound_name
MolClass ID: 28777
InChIKey: ULAVWAAWEACZJD-UHFFFAOYSA-N
Canonical SMILES: O=C2CC(c1cc(F)ccc1(F))c3cc4CCCc4(cc3(N2))
Standard InChI: InChI=1S/C18H15F2NO/c19-12-4-5-16(20)14(8-12)13-9-18(22)21-17-7-11-3-1-2-10(11)6-15(13)17/h4-8,13H,1-3,9H2,(H,21,22)
Stored Murcko scaffold: c1ccc(cc1)C2c3cc4c(cc3N[CH]C2)CCC4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

24812561#33792
17407866#51137

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.657; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24789914